Theoretical and Computational Chemistry

Lifting the discrepancy between experimental results and the theoretical predictions for the catalytic activity of RuO2 (110) towards Oxygen Evolution Reaction



Developing new efficient catalyst materials for the oxygen evolution reaction (OER) is essential for widespread proton exchange membrane water electrolyzer use. Both RuO2(110) and IrO2(110) have been shown to be highly active OER catalysts, however DFT predictions have been unable to explain the high activity of RuO2. We propose that this discrepancy is due to RuO2 utilizing a different reaction pathway, as compared to the conventional IrO2 pathway. This hypothesis is supported by comparisons between experimental data, DFT data and the proposed reaction model.

Version notes

Removed concluding remark about pH dependency. Added concluding remark about this alternate pathway being expected on other facets of RuO2 as well. Furthermore, the figures have been made more clear.


Thumbnail image of RuO2_pathway.pdf